6WS4

Crystal structure of KRAS-G12D/K104Q mutant, GDP-bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-08-10
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.979180
Spacegroup name	P 3
Unit cell lengths	84.930, 84.930, 89.300
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.650 - 1.840
R-factor	0.1345
Rwork	0.133
R-free	0.15800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5us4
RMSD bond length	0.009
RMSD bond angle	1.561
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.650	44.650	1.950
High resolution limit [Å]	1.840	5.480	1.840
Rmerge	0.119	0.079	0.555
Rmeas	0.129	0.085	0.602
Total number of observations	427375
Number of reflections	62031	2348	10046
<I/σ(I)>	10.09	20.07	2.69
Completeness [%]	100.0	99.8	100
Redundancy	6.89	7.361	7.04
CC(1/2)	0.994	0.997	0.779

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.3	293	3.0 % Xylitol, 0.2 M ammonium acetate and 2.2 M ammonium sulfate